tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate

C17H25N3O3 — CID 166845071

IUPACtert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
SMILESCNc1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-8-19(9-11-20)15(21)13-6-5-7-14(12-13)18-4/h5-7,12,18H,8-11H2,1-4H3
InChIKeyBYDNZBGBYMCEGE-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate

tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 166845071) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
PubChem CID166845071
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
SMILESCNc1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-8-19(9-11-20)15(21)13-6-5-7-14(12-13)18-4/h5-7,12,18H,8-11H2,1-4H3
InChIKeyBYDNZBGBYMCEGE-UHFFFAOYSA-N
XLogP2.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 36806170
[3-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 70790157
hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium
CID 158998587
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353
tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 124882776
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 55904279
tert-butyl N-[3-[4-(2-methylpropyl)piperazine-1-carbonyl]phenyl]carbamate
CID 134061268
methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 110808690
tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9271219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate (CID 166845071) is tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate is CNc1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is BYDNZBGBYMCEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-8-19(9-11-20)15(21)13-6-5-7-14(12-13)18-4/h5-7,12,18H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 166845071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).